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dockonsurf

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0.0.1 dockonsurf-0.0.1-py3-none-any.whl

Wheel Details

Project: dockonsurf
Version: 0.0.1
Filename: dockonsurf-0.0.1-py3-none-any.whl
Download: [link]
Size: 63207
MD5: 89ec2906f5c50e81aa8fad6a72a945d7
SHA256: 223ef90b40fc24af572f8102b0fa15ee9448f671245dc7ed8ab4f8d23cb920c1
Uploaded: 2021-08-07 20:18:12 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: dockonsurf
Version: 0.0.1
Summary: Code to systematically find the most stable geometry for molecules on surfaces
Author: Carles Martí
Author-Email: carles.marti2[at]gmail.com
Home-Page: http://forge.cbp.ens-lyon.fr/redmine/projects/dockonsurf
Project-Url: Documentation, https://dockonsurf.readthedocs.io
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
Requires-Dist: ase (>=3.19.1)
Requires-Dist: hdbscan (~=0.8.26)
Requires-Dist: matplotlib (>=3.2.1)
Requires-Dist: networkx (>=2.4)
Requires-Dist: numpy (>=1.16.6)
Requires-Dist: pycp2k (~=0.2.2)
Requires-Dist: pymatgen (~=2020.11.11)
Requires-Dist: python-daemon (~=2.2.4)
Requires-Dist: rdkit (>=2019.9.3)
Requires-Dist: scikit-learn (~=0.23.1)
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 3427 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.36.2)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
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dockonsurf/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
dockonsurf/calculation.py sha256=cyRMSkom0gm-LLaaBX2g72QxSo94Xdd7gWCZ-PNtLko 16233
dockonsurf/clustering.py sha256=JoPA_vFMTzYDQF1aKURjdkW31iub0NsiX9IeNvU9T88 9575
dockonsurf/config_arg.py sha256=yMhIX3X_YSWZhC3y7nRzQ_TW7cortsUt0OOp38z0R-w 589
dockonsurf/config_log.py sha256=65150Jglyi8TfEJcHM1akD7aB5lTjauuQwOG5mW616M 1681
dockonsurf/dockonsurf.py sha256=_4zmH0eSjqYn12Twz5MsdkVDRa23-gonGsM5NBC9N_g 1342
dockonsurf/dos_input.py sha256=wcvI550J_yJO7HAoiRE0uJfcVHzB_xEDXjZSdhsYRwk 44725
dockonsurf/formats.py sha256=g2QUs0FQ8Fuf7XJos6FWMIVKSvYb6e_q4yPMAYqfO2M 10795
dockonsurf/internal_rotate.py sha256=W1He1H-GdY9XhdsuPJLqKXm_zyZLg-Y0ydC0FPEeEn4 20620
dockonsurf/isolated.py sha256=AckCr66EDTuQJRSSFP7J3ST6ZMxvXPU_fbJ3P4-mJs8 8121
dockonsurf/refinement.py sha256=cHIauiQhneEJ_34u6sibAzZNPnxH1r6-8gjkG-VV1pY 4106
dockonsurf/screening.py sha256=b3Eg-uV51uIxBj-opADFHRUSknZC9eaKFEL450A7EG0 38681
dockonsurf/utilities.py sha256=cxHT7Ng7qXHPnlWBvwVwC4Hi3idzSSn7hMqFkqKv8to 3680
dockonsurf/xyz2mol.py sha256=X4iAQoDGG61N1fCrWgXXK7B0hAMFJsB3cngRdGQO7kk 21521
dockonsurf-0.0.1.dist-info/LICENSE sha256=qtzXiYqO0JbLoA4Dws913eK51ouNsOqUZa3RW8yHfsE 1141
dockonsurf-0.0.1.dist-info/METADATA sha256=8a_aje6e5-_oCl1wC5pLdlaHptw38Bfa9H6ogB1E2mo 4648
dockonsurf-0.0.1.dist-info/WHEEL sha256=OqRkF0eY5GHssMorFjlbTIq072vpHpF60fIQA6lS9xA 92
dockonsurf-0.0.1.dist-info/top_level.txt sha256=dvuVF_EUs9sOEAd-XGPNZKRXlmL12cqv7Vksg37zTqw 11
dockonsurf-0.0.1.dist-info/RECORD — —

top_level.txt

dockonsurf